###################################################################### ########################################################################## ### ### ### Tinker --- Software Tools for Molecular Design ### ## ## ## Version 8.10.5 February 2023 ## ## ## ## Copyright (c) Jay William Ponder 1990-2023 ## ### All Rights Reserved ### ### ### ########################################################################## ###################################################################### Particle Mesh Ewald Parameters : Type Ewald Alpha Grid Dimensions Spline Order Electrostatics 0.5446 36 30 54 5 Polarization 0.5446 36 30 54 5 Random Number Generator Initialized with SEED : 123456789 Molecular Dynamics Trajectory via Modified Beeman Algorithm MD Step E Total E Potential E Kinetic Temp Pres 1 -8310.0492 -10641.4569 2331.4077 258.73 4990.49 2 -8307.2480 -10630.1220 2322.8741 257.78 4383.35 3 -8307.3963 -10617.6357 2310.2394 256.38 4113.81 4 -8309.0881 -10618.0001 2308.9120 256.23 4210.14 5 -8309.2547 -10608.6010 2299.3463 255.17 4706.22 6 -8312.8596 -10606.7402 2293.8806 254.57 5346.40 7 -8316.2917 -10620.1944 2303.9027 255.68 5866.96 8 -8314.3393 -10618.2850 2303.9458 255.68 6190.42 9 -8319.4395 -10602.5836 2283.1441 253.37 6170.76 10 -8324.1346 -10602.7290 2278.5944 252.87 5715.10 11 -8318.8209 -10613.8868 2295.0659 254.70 5030.32 12 -8320.2263 -10617.7391 2297.5128 254.97 4430.66 13 -8317.5609 -10617.9850 2300.4241 255.29 4164.67 14 -8314.6498 -10609.3550 2294.7052 254.66 4351.90 15 -8311.7486 -10594.9828 2283.2342 253.38 4872.03 16 -8313.3340 -10608.7876 2295.4536 254.74 5382.31 17 -8304.0062 -10633.4295 2329.4233 258.51 5770.48 18 -8296.4506 -10624.5088 2328.0582 258.36 6047.87 19 -8299.4107 -10595.9640 2296.5533 254.86 6048.84 20 -8300.6759 -10595.4591 2294.7832 254.67 5618.48 21 -8302.9203 -10619.1784 2316.2581 257.05 4930.96 22 -8304.3659 -10638.9528 2334.5869 259.08 4396.65 23 -8305.8314 -10631.1805 2325.3491 258.06 4319.21 24 -8310.7289 -10600.8932 2290.1643 254.15 4657.26 25 -8317.6205 -10595.5598 2277.9394 252.80 5047.73 26 -8321.9704 -10635.6621 2313.6917 256.76 5268.90 27 -8316.5517 -10660.9074 2344.3557 260.17 5512.55 28 -8315.0288 -10630.1823 2315.1536 256.93 5845.80 29 -8320.1452 -10591.9533 2271.8081 252.12 5922.35 30 -8320.4788 -10603.4404 2282.9616 253.35 5474.04 31 -8318.6262 -10644.6992 2326.0730 258.14 4757.92 32 -8323.4039 -10659.0952 2335.6913 259.21 4313.84 33 -8322.3605 -10626.4757 2304.1152 255.70 4437.95 34 -8324.9979 -10587.3396 2262.3417 251.07 4869.59 35 -8326.9321 -10598.7155 2271.7834 252.11 5185.72 36 -8320.7112 -10646.5634 2325.8522 258.11 5347.35 37 -8321.6520 -10649.5065 2327.8545 258.34 5620.96 38 -8320.5469 -10595.3461 2274.7993 252.45 5995.03 39 -8321.5452 -10558.8844 2237.3392 248.29 6012.33 40 -8323.4839 -10586.2417 2262.7578 251.11 5472.21 41 -8327.6782 -10632.2579 2304.5797 255.75 4785.36 42 -8329.6144 -10628.1235 2298.5092 255.08 4523.90 43 -8325.1717 -10577.8440 2252.6723 249.99 4754.74 44 -8325.1158 -10551.7193 2226.6035 247.10 5021.20 45 -8324.6685 -10593.1941 2268.5256 251.75 5039.76 46 -8325.5852 -10642.7035 2317.1182 257.14 5086.92 47 -8320.3513 -10624.6196 2304.2682 255.72 5487.11 48 -8316.5223 -10578.9516 2262.4293 251.07 5903.89 49 -8322.6519 -10579.5656 2256.9137 250.46 5781.40 50 -8324.8113 -10632.2070 2307.3957 256.06 5113.92 51 -8322.6626 -10678.6973 2356.0348 261.46 4419.00 52 -8324.6721 -10666.2026 2341.5305 259.85 4182.49 53 -8323.1834 -10624.5843 2301.4009 255.40 4366.56 54 -8330.6402 -10629.7889 2299.1487 255.15 4533.28 55 -8331.0948 -10689.4665 2358.3717 261.72 4613.51 56 -8333.8330 -10720.0294 2386.1964 264.81 4919.22 57 -8334.0915 -10682.5242 2348.4328 260.62 5507.88 58 -8334.0009 -10641.7831 2307.7822 256.11 5872.56 59 -8332.1137 -10652.0184 2319.9047 257.45 5603.01 60 -8334.8810 -10697.5774 2362.6964 262.20 4867.03 61 -8335.5805 -10713.8323 2378.2518 263.93 4265.11 62 -8334.5954 -10671.8406 2337.2452 259.38 4151.13 63 -8335.0480 -10629.2158 2294.1678 254.60 4303.28 64 -8331.5315 -10644.6184 2313.0869 256.70 4420.87 65 -8331.8875 -10683.2427 2351.3552 260.94 4619.17 66 -8328.5740 -10676.0530 2347.4790 260.51 5165.30 67 -8328.4152 -10630.4026 2301.9873 255.46 5821.03 68 -8327.8466 -10609.9990 2282.1524 253.26 6039.10 69 -8326.8654 -10636.4161 2309.5507 256.30 5606.09 70 -8323.4586 -10667.9274 2344.4688 260.18 4876.60 71 -8325.7619 -10659.1279 2333.3660 258.95 4348.87 72 -8331.6337 -10617.3734 2285.7397 253.66 4380.00 73 -8335.7077 -10606.4849 2270.7773 252.00 4422.48 74 -8334.6319 -10644.2059 2309.5740 256.31 4571.92 75 -8337.0175 -10674.6314 2337.6138 259.42 4990.68 76 -8340.1222 -10657.9781 2317.8559 257.23 5681.54 77 -8339.2273 -10628.9487 2289.7214 254.10 6218.90 78 -8338.3317 -10633.2830 2294.9514 254.68 6168.67 79 -8338.4776 -10661.1698 2322.6922 257.76 5575.24 80 -8337.5595 -10676.4924 2338.9329 259.56 4857.73 81 -8333.5013 -10660.5262 2327.0249 258.24 4407.07 82 -8336.5896 -10633.7579 2297.1683 254.93 4287.91 83 -8338.6719 -10636.2520 2297.5801 254.98 4391.23 84 -8341.7627 -10658.7973 2317.0347 257.13 4715.05 85 -8340.7978 -10658.4835 2317.6857 257.21 5336.44 86 -8340.1501 -10631.1010 2290.9509 254.24 6027.96 87 -8342.9354 -10619.8740 2276.9386 252.68 6330.48 88 -8343.1246 -10640.7257 2297.6011 254.98 6061.62 89 -8344.6344 -10660.5126 2315.8783 257.01 5452.73 90 -8344.8370 -10660.3789 2315.5419 256.97 4857.15 91 -8342.0838 -10644.1571 2302.0733 255.47 4507.92 92 -8337.6591 -10630.9119 2293.2528 254.50 4449.97 93 -8337.4305 -10642.0318 2304.6013 255.75 4604.58 94 -8343.2182 -10663.1757 2319.9576 257.46 4950.54 95 -8342.8708 -10669.9528 2327.0820 258.25 5461.55 96 -8348.2798 -10668.3064 2320.0266 257.47 5879.17 97 -8351.3391 -10680.9289 2329.5898 258.53 5959.11 98 -8348.9827 -10694.9235 2345.9408 260.34 5703.87 99 -8349.7248 -10699.1523 2349.4275 260.73 5237.58 100 -8353.0482 -10702.3199 2349.2717 260.71 4718.69 Average Values for the Last 100 Out of 100 Dynamics Steps Simulation Time 0.1000 Picosecond Total Energy -8326.5415 Kcal/mole (+/- 12.5785) Potential Energy -10635.4259 Kcal/mole (+/- 33.4267) Kinetic Energy 2308.8845 Kcal/mole (+/- 28.6684) Temperature 256.23 Kelvin (+/- 3.18) Pressure 5110.07 Atmosphere (+/- 630.57) Density 1.2043 Grams/cc (+/- 0.0004) Instantaneous Values for Frame Saved at 100 Dynamics Steps Current Time 0.1000 Picosecond Current Potential -10702.3199 Kcal/mole Current Kinetic 2349.2717 Kcal/mole Lattice Lengths 27.276763 22.655617 42.910612 Lattice Angles 90.000000 109.220543 90.000000 Frame Number 1 Coordinate File ice.arc MD Step E Total E Potential E Kinetic Temp Pres 101 -8350.9765 -10696.0850 2345.1084 260.25 4216.15 102 -8352.3270 -10684.1892 2331.8622 258.78 4166.34 103 -8354.3813 -10680.1115 2325.7302 258.10 4390.18 104 -8357.6637 -10678.3560 2320.6924 257.54 4836.48 105 -8353.0686 -10668.3214 2315.2528 256.94 5396.90 106 -8356.7547 -10664.0214 2307.2667 256.05 5788.96 107 -8357.3966 -10668.1957 2310.7991 256.44 5888.37 108 -8352.8662 -10657.0394 2304.1732 255.71 5743.31 109 -8353.0828 -10646.0164 2292.9335 254.46 5352.04 110 -8350.0833 -10648.5708 2298.4875 255.08 4848.54 111 -8345.1231 -10638.3433 2293.2203 254.49 4541.43 112 -8341.7158 -10611.0182 2269.3023 251.84 4574.55 113 -8341.7267 -10598.9631 2257.2364 250.50 4813.08 114 -8336.2838 -10611.7072 2275.4235 252.52 5152.35 115 -8337.1630 -10627.7522 2290.5892 254.20 5540.15 116 -8340.3745 -10641.0785 2300.7040 255.32 5899.30 117 -8341.3049 -10643.9527 2302.6478 255.54 6090.46 118 -8342.2337 -10635.8658 2293.6321 254.54 5993.57 119 -8343.4848 -10645.0240 2301.5392 255.42 5504.56 120 -8338.0683 -10663.2695 2325.2012 258.04 4850.39 121 -8334.2643 -10653.0302 2318.7658 257.33 4431.51 122 -8334.7829 -10627.1573 2292.3744 254.40 4378.62 123 -8336.0117 -10627.4713 2291.4596 254.30 4566.00 124 -8343.2900 -10650.4350 2307.1449 256.04 4918.81 125 -8340.9676 -10670.2718 2329.3042 258.50 5427.33 126 -8342.6738 -10674.8699 2332.1960 258.82 5925.42 127 -8344.2094 -10655.3066 2311.0972 256.48 6219.10 128 -8348.5630 -10637.2763 2288.7133 253.99 6051.73 129 -8351.9812 -10652.1197 2300.1385 255.26 5379.80 130 -8349.9620 -10666.4688 2316.5068 257.08 4629.86 131 -8354.4267 -10641.5564 2287.1298 253.82 4255.81 132 -8357.1103 -10610.9861 2253.8758 250.13 4297.49 133 -8360.5232 -10619.7814 2259.2582 250.72 4552.30 134 -8360.8546 -10651.4325 2290.5779 254.20 4988.38 135 -8360.3501 -10673.0709 2312.7209 256.66 5589.92 136 -8361.2176 -10669.1753 2307.9577 256.13 6180.36 137 -8364.4787 -10645.9101 2281.4314 253.18 6424.38 138 -8361.1951 -10646.2233 2285.0282 253.58 6016.26 139 -8356.4519 -10672.8786 2316.4268 257.07 5081.75 140 -8358.1271 -10675.3050 2317.1779 257.15 4197.52 141 -8359.0253 -10645.6720 2286.6467 253.76 3800.00 142 -8355.2543 -10630.9502 2275.6959 252.55 3870.01 143 -8359.5865 -10659.6125 2300.0260 255.25 4236.79 144 -8357.3227 -10697.3735 2340.0509 259.69 4904.27 145 -8356.4297 -10703.4538 2347.0241 260.46 5753.40 146 -8355.4010 -10680.7140 2325.3130 258.05 6421.56 147 -8363.7212 -10660.1240 2296.4028 254.85 6466.43 148 -8372.1710 -10667.4949 2295.3239 254.73 5792.31 149 -8377.0101 -10677.0111 2300.0010 255.24 4795.65 150 -8374.7781 -10661.3479 2286.5698 253.75 4016.96 151 -8368.6984 -10636.0542 2267.3558 251.62 3707.57 152 -8371.2763 -10630.8796 2259.6033 250.76 3834.70 153 -8373.4697 -10651.7492 2278.2795 252.83 4336.41 154 -8377.2305 -10673.1186 2295.8881 254.79 5127.23 155 -8371.4207 -10671.0831 2299.6624 255.21 6023.31 156 -8373.8619 -10649.8057 2275.9439 252.57 6609.36 157 -8374.0754 -10636.1084 2262.0330 251.03 6519.67 158 -8369.0011 -10643.5818 2274.5807 252.42 5720.26 159 -8369.7864 -10650.3845 2280.5981 253.09 4604.72 160 -8369.5848 -10642.1287 2272.5439 252.20 3721.01 161 -8368.1851 -10636.1958 2268.0107 251.69 3370.68 162 -8372.7279 -10652.1839 2279.4560 252.96 3576.86 163 -8368.9291 -10687.1942 2318.2651 257.27 4266.35 164 -8371.0739 -10708.2949 2337.2211 259.37 5240.59 165 -8366.6129 -10701.7640 2335.1511 259.15 6157.67 166 -8372.2664 -10690.0289 2317.7625 257.22 6519.40 167 -8367.8810 -10688.7884 2320.9074 257.56 6141.94 168 -8367.8372 -10693.5094 2325.6723 258.09 5192.75 169 -8362.4643 -10692.4815 2330.0172 258.58 4134.40 170 -8370.3045 -10688.1622 2317.8577 257.23 3341.41 171 -8369.7690 -10691.8326 2322.0636 257.69 2838.60 172 -8377.0288 -10706.5702 2329.5413 258.52 3198.60 173 -8378.9695 -10723.2217 2344.2523 260.16 4072.91 174 -8377.9590 -10727.5149 2349.5559 260.74 5171.55 175 -8377.7756 -10712.2053 2334.4297 259.07 6078.62 176 -8378.6714 -10689.4513 2310.7799 256.44 6371.41 177 -8382.9352 -10676.7326 2293.7974 254.56 5853.22 178 -8386.4062 -10673.8985 2287.4923 253.86 4763.97 179 -8383.8740 -10668.6334 2284.7595 253.55 3652.60 180 -8389.9215 -10659.2987 2269.3772 251.85 2976.01 181 -8392.1426 -10663.7913 2271.6488 252.10 2954.36 182 -8396.3798 -10679.8523 2283.4725 253.41 3570.04 183 -8395.3503 -10693.5380 2298.1877 255.04 4556.10 184 -8397.8680 -10696.4095 2298.5415 255.08 5550.89 185 -8388.4303 -10683.3996 2294.9693 254.69 6202.85 186 -8387.9448 -10664.9540 2277.0092 252.69 6211.26 187 -8389.3237 -10654.2284 2264.9047 251.35 5577.66 188 -8386.4655 -10651.6261 2265.1605 251.38 4599.86 189 -8386.0515 -10652.4223 2266.3709 251.51 3689.34 190 -8387.0534 -10656.5565 2269.5031 251.86 3193.84 191 -8388.7663 -10666.3043 2277.5380 252.75 3283.50 192 -8394.0502 -10673.5831 2279.5330 252.97 3915.38 193 -8394.1619 -10684.7501 2290.5881 254.20 4829.23 194 -8394.0233 -10693.8886 2299.8653 255.23 5691.43 195 -8391.1643 -10681.0536 2289.8894 254.12 6239.10 196 -8389.6436 -10653.4924 2263.8488 251.23 5882.56 197 -8390.2134 -10639.1677 2248.9543 249.58 5250.96 198 -8392.3528 -10644.8754 2252.5225 249.98 4289.18 199 -8385.6350 -10652.1171 2266.4821 251.52 3600.33 200 -8379.1746 -10653.2064 2274.0317 252.36 3360.54 Average Values for the Last 100 Out of 200 Dynamics Steps Simulation Time 0.2000 Picosecond Total Energy -8366.1441 Kcal/mole (+/- 17.3539) Potential Energy -10663.0443 Kcal/mole (+/- 25.1856) Kinetic Energy 2296.9002 Kcal/mole (+/- 24.3549) Temperature 254.90 Kelvin (+/- 2.70) Pressure 4927.29 Atmosphere (+/- 999.92) Density 1.2035 Grams/cc (+/- 0.0009) Instantaneous Values for Frame Saved at 200 Dynamics Steps Current Time 0.2000 Picosecond Current Potential -10653.2064 Kcal/mole Current Kinetic 2274.0317 Kcal/mole Lattice Lengths 27.313500 22.671947 42.944453 Lattice Angles 90.000000 109.299550 90.000000 Frame Number 2 Coordinate File ice.arc